1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}azepane

• ChemBase编号: 846048
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H27N5OS/c1-15-13-18(16(2)30-15)20-9-10-24-23(26-20)28-21(17-7-8-17)19(14-25-28)22(29)27-11-5-3-4-6-12-27/h9-10,13-14,17H,3-8,11-12H2,1-2H3
• InChIKey: AUWLRGWXXLZLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}azepane
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}azepane
• 别名: 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1358304
• LogD (pH = 7.4): 5.135837
• Log P: 5.135837
• 摩尔折射率: 120.9705 cm^3
• 极化性: 45.960693 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4