4-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 544387
• 分子式: C23H21N5O2S
• 平均质量: 431.51014
• 单一同位素质量: 431.14159594
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H21N5O2S/c1-15-12-24-23(26-21(15)20-8-5-11-31-20)28-16(2)18(13-25-28)22(29)27-9-10-30-19-7-4-3-6-17(19)14-27/h3-8,11-13H,9-10,14H2,1-2H3
• InChIKey: KIQWKMNBXCGYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-({5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0308065
• LogD (pH = 7.4): 4.0308156
• Log P: 4.0308156
• 摩尔折射率: 120.8536 cm^3
• 极化性: 46.00085 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.71
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3