N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 327459
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C17H22N6O/c1-12-19-14-6-4-5-7-16(14)23(12)11-13-10-15(21-20-13)17(24)18-8-9-22(2)3/h4-7,10H,8-9,11H2,1-3H3,(H,18,24)(H,20,21)
• InChIKey: TXPJRMRWRQMBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.650512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.506936
• LogD (pH = 7.4): -0.13024865
• Log P: 0.4777108
• 摩尔折射率: 94.1056 cm^3
• 极化性: 36.301197 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6