N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 689840
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20(19-17-8-4-5-9-18(17)22-23-19)21-11-13-24-12-10-16(14-24)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,25)(H,22,23)
• InChIKey: AJTAPRYLAQKSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.05656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21073286
• LogD (pH = 7.4): 1.9845711
• Log P: 2.8771632
• 摩尔折射率: 100.9889 cm^3
• 极化性: 37.82199 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5