5-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 687979
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C27H29N5O2S/c1-34-20-10-6-18(7-11-20)12-15-32-23-13-14-31(17-25-29-22-4-2-3-5-24(22)35-25)16-21(23)26(30-32)27(33)28-19-8-9-19/h2-7,10-11,19H,8-9,12-17H2,1H3,(H,28,33)
• InChIKey: HXBBXPGVFRTMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2211275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0524948
• LogD (pH = 7.4): 3.7687929
• Log P: 3.7927506
• 摩尔折射率: 148.457 cm^3
• 极化性: 53.379093 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7