1-(cyclopropylmethyl)-N-methyl-5-(naphthalene-1-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 636897
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c3c(ccc1)cccc3)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc2c1cccc2)CC1CC1)N(Cc1ncsc1)C
• InChI: InChI=1S/C27H27N5O2S/c1-30(14-20-16-35-17-28-20)27(34)25-23-15-31(12-11-24(23)32(29-25)13-18-9-10-18)26(33)22-8-4-6-19-5-2-3-7-21(19)22/h2-8,16-18H,9-15H2,1H3
• InChIKey: XMOGCORIOPIFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(naphthalene-1-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(naphthalene-1-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(1-naphthoyl)-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0732498
• LogD (pH = 7.4): 3.0733924
• Log P: 3.073394
• 摩尔折射率: 147.9341 cm^3
• 极化性: 52.305687 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.63
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6