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

• ChemBase编号: 580034
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H31N5O5/c30-22(25-16-24(6-2-1-3-7-24)28-8-10-32-11-9-28)15-29-14-19(13-26-29)27-23(31)18-4-5-20-21(12-18)34-17-33-20/h4-5,12-14H,1-3,6-11,15-17H2,(H,25,30)(H,27,31)
• InChIKey: FKJLOCCMIMAHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.31772122
• LogD (pH = 7.4): 1.2548871
• Log P: 1.5341243
• 摩尔折射率: 137.0627 cm^3
• 极化性: 48.178864 Å^3
• 极化表面积: 106.95 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: 8
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.97
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 7