1-(4-methoxyphenyl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 676350
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(CCC2)CCC)c1ccc(cc1)OC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O2/c1-3-11-25-12-4-13-26-19(16-25)14-18(24-26)15-23-21(27)22(9-10-22)17-5-7-20(28-2)8-6-17/h5-8,14H,3-4,9-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: UIZSEEFDNOUBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 121.404 cm^3
• 极化性: 42.533703 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.8506155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56381625
• LogD (pH = 7.4): 1.1737498
• Log P: 2.368299