5-[(1-benzothiophen-2-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 775037
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc2c(s1)cccc2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H27N5OS/c1-2-30-22-8-7-19(27-16-20-13-18-5-3-4-6-23(18)32-20)14-21(22)24(29-30)25(31)28-15-17-9-11-26-12-10-17/h3-6,9-13,19,27H,2,7-8,14-16H2,1H3,(H,28,31)
• InChIKey: JWTVHWLOOXQMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzothiophen-2-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1-benzothiophen-2-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzothien-2-ylmethyl)amino]-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3750699
• LogD (pH = 7.4): 1.7576101
• Log P: 3.6131465
• 摩尔折射率: 139.1209 cm^3
• 极化性: 49.722343 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.07
• LOG S: -6.44
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6