N-cyclopropyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 374711
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1[nH]c2c(c1CCC(=O)N(C1CC1)Cc1cscc1)CCCC2
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H23N3OS/c22-18(21(14-5-6-14)11-13-9-10-23-12-13)8-7-17-15-3-1-2-4-16(15)19-20-17/h9-10,12,14H,1-8,11H2,(H,19,20)
• InChIKey: ILHWOPTZCPULBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-cyclopropyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0607054
• LogD (pH = 7.4): 3.0608974
• Log P: 3.0608997
• 摩尔折射率: 93.2891 cm^3
• 极化性: 35.23324 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.08
• LOG S: -4.23
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6