4-chloro-3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 325350
• 分子式: C14H22ClN5O2
• 平均质量: 327.80978
• 单一同位素质量: 327.14620265
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18)
• InChIKey: RPERNYHFFHPDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 4-chloro-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-pyrazol-3-amine
• 别名: 4-chloro-3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.296651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7700036
• LogD (pH = 7.4): -1.0300817
• Log P: -0.0025395178
• 摩尔折射率: 86.1739 cm^3
• 极化性: 32.29823 Å^3
• 极化表面积: 87.48 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: 0.45
• LOG S: -1.98
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 3