1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 353068
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(CN(Cc2oc(c3n[nH]cc3)cc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)19-14-23(10-3-11-24(19)12-16-4-5-16)13-17-6-7-20(25-17)18-8-9-21-22-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,21,22)
• InChIKey: DAPWOEOQXGXYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.207856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70936143
• LogD (pH = 7.4): 0.3862868
• Log P: 3.223877
• 摩尔折射率: 101.5926 cm^3
• 极化性: 40.52273 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.47
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6