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

• ChemBase编号: 613348
• 分子式: C19H25N5OS2
• 平均质量: 403.5647
• 单一同位素质量: 403.15005245
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C19H25N5OS2/c25-19(15-2-1-6-20-12-15)22-18-3-7-21-24(18)16-4-8-23(9-5-16)17-13-26-10-11-27-14-17/h1-3,6-7,12,16-17H,4-5,8-11,13-14H2,(H,22,25)
• InChIKey: QWDGJIXUMKIOST-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}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9020869
• LogD (pH = 7.4): -0.34859982
• Log P: 1.345025
• 摩尔折射率: 125.4018 cm^3
• 极化性: 43.381775 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4