N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 400866
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(=O)c2c1cccc2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-23(10-15-13-8-4-5-9-14(13)19-20-15)18(25)16-11-6-2-3-7-12(11)17(24)22-21-16/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)(H,22,24)
• InChIKey: XNDJDCYPENTQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3H-phthalazine-1-carboxamide
• 别名: N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.809487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7614008
• LogD (pH = 7.4): 1.7613634
• Log P: 1.7615147
• 摩尔折射率: 94.6983 cm^3
• 极化性: 34.624985 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3