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

• ChemBase编号: 603419
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O5/c30-23(28(14-20-2-1-9-32-20)12-17-5-7-25-8-6-17)15-29-13-19(11-26-29)27-24(31)18-3-4-21-22(10-18)34-16-33-21/h3-8,10-11,13,20H,1-2,9,12,14-16H2,(H,27,31)
• InChIKey: BYVDZERYIOTKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{2-oxo-2-[(4-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531359
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0503865
• LogD (pH = 7.4): 1.1583866
• Log P: 1.1600066
• 摩尔折射率: 134.6724 cm^3
• 极化性: 46.868954 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.71
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 8