N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 737009
• 分子式: C21H26N4O3S2
• 平均质量: 446.58614
• 单一同位素质量: 446.14463271
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H26N4O3S2/c26-21(15-1-2-18-19(11-15)28-14-27-18)23-20-3-6-22-25(20)16-4-7-24(8-5-16)17-12-29-9-10-30-13-17/h1-3,6,11,16-17H,4-5,7-10,12-14H2,(H,23,26)
• InChIKey: HKALZWJNTIWPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0573288
• LogD (pH = 7.4): 0.49230248
• Log P: 2.1859307
• 摩尔折射率: 133.3256 cm^3
• 极化性: 46.75849 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.89
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4