N'1-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 716676
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c20-17(25)19(7-8-19)18(26)21-12-14-11-16-13-23(9-4-10-24(16)22-14)15-5-2-1-3-6-15/h11,15H,1-10,12-13H2,(H2,20,25)(H,21,26)
• InChIKey: CSLZHMFXTNPMPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.634954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8899758
• LogD (pH = 7.4): -0.116740875
• Log P: 0.69685656
• 摩尔折射率: 110.1268 cm^3
• 极化性: 38.29188 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.53
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5