N-[(1-butylpyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 447853
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC1CN(CC1)CCCC
• Canonical SMILES: CCCCN1CCC(C1)CNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C18H30N4O/c1-3-4-10-22-11-9-14(13-22)12-19-18(23)17-15-7-5-6-8-16(15)21(2)20-17/h14H,3-13H2,1-2H3,(H,19,23)
• InChIKey: ZTRVWXZYJBBLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9337386
• LogD (pH = 7.4): 0.22423509
• Log P: 2.4859145
• 摩尔折射率: 105.5211 cm^3
• 极化性: 35.591393 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6