5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 353477
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)CC1COCCO1
• InChI: InChI=1S/C20H25N5O3/c1-13-6-17-19(7-14(13)2)25(12-21-17)9-15-8-18(23-22-15)20(26)24(3)10-16-11-27-4-5-28-16/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,22,23)
• InChIKey: XRDZXZUVJLSIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.511877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3494585
• LogD (pH = 7.4): 1.9097013
• Log P: 1.9368149
• 摩尔折射率: 106.4131 cm^3
• 极化性: 40.885506 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.65
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5