N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 435997
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(c1c(F)cccc1)N1CCCC1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C22H29FN4O/c23-18-9-3-1-7-16(18)21(27-13-5-6-14-27)15-24-22(28)12-11-20-17-8-2-4-10-19(17)25-26-20/h1,3,7,9,21H,2,4-6,8,10-15H2,(H,24,28)(H,25,26)
• InChIKey: HIIDOJHTWJQKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.944973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0842994
• LogD (pH = 7.4): 2.7749357
• Log P: 3.2181282
• 摩尔折射率: 109.5221 cm^3
• 极化性: 41.441998 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7