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

• ChemBase编号: 631329
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1[nH]c2c(c1CCC(=O)NCCN1c3c(CC1)cccc3)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c25-20(10-9-18-16-6-2-3-7-17(16)22-23-18)21-12-14-24-13-11-15-5-1-4-8-19(15)24/h1,4-5,8H,2-3,6-7,9-14H2,(H,21,25)(H,22,23)
• InChIKey: YHPHOHMTVQSTGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.317589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8088667
• LogD (pH = 7.4): 2.8163016
• Log P: 2.8163972
• 摩尔折射率: 101.29 cm^3
• 极化性: 37.64028 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6