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

• ChemBase编号: 843374
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CCC1CCCCO1
• InChI: InChI=1S/C21H27N5O2/c1-15-22-18-8-3-4-9-20(18)26(15)14-16-13-19(24-23-16)21(27)25(2)11-10-17-7-5-6-12-28-17/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: VRWJUZPHOUYIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.516456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5087023
• LogD (pH = 7.4): 2.1371083
• Log P: 2.1618633
• 摩尔折射率: 108.7043 cm^3
• 极化性: 42.103786 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.99
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6