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

• ChemBase编号: 733811
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(N1CCCC1)c1occc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-20(10-9-17-15-6-1-2-7-16(15)22-23-17)21-14-18(19-8-5-13-26-19)24-11-3-4-12-24/h5,8,13,18H,1-4,6-7,9-12,14H2,(H,21,25)(H,22,23)
• InChIKey: DHOAMKIEAUOERN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28641394
• LogD (pH = 7.4): 1.4720734
• Log P: 2.1356728
• 摩尔折射率: 101.6966 cm^3
• 极化性: 38.65603 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7