2-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 386981
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-11-6-5-9-14-16(11)21-15(20-14)10-19-18(24)17-12-7-3-4-8-13(12)22-23(17)2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: JPXXLDJQAZTZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 2-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.987356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0875683
• LogD (pH = 7.4): 2.3149693
• Log P: 2.3189127
• 摩尔折射率: 103.7637 cm^3
• 极化性: 35.727966 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3