N-[1-({[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 330325
• 分子式: C23H22N6O4
• 平均质量: 446.45858
• 单一同位素质量: 446.17025321
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)Cn1ncc(c1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C23H22N6O4/c1-14-3-2-4-17-22(14)28-20(27-17)7-8-24-21(30)12-29-11-16(10-25-29)26-23(31)15-5-6-18-19(9-15)33-13-32-18/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,30)(H,26,31)(H,27,28)
• InChIKey: QPGFFIKSZVKMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-({[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(2-{[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.167795
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3104935
• LogD (pH = 7.4): 1.8308951
• Log P: 1.8452728
• 摩尔折射率: 131.656 cm^3
• 极化性: 46.472218 Å^3
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.71
• LOG S: -5.05
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 7