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

• ChemBase编号: 511462
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1[nH]c2c(c1CCC(=O)NCCN1CC(CC1)c1ccccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-22(11-10-21-19-8-4-5-9-20(19)24-25-21)23-13-15-26-14-12-18(16-26)17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,23,27)(H,24,25)
• InChIKey: CPODTARBNWGDHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12749451
• LogD (pH = 7.4): 1.6142085
• Log P: 2.7899628
• 摩尔折射率: 109.5895 cm^3
• 极化性: 41.71458 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: 2.82
• LOG S: -4.28
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7