6-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 760530
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)17-13-23(11-3-10-22(17)12-15-4-5-15)19(25)9-7-16-6-8-18(24)21-20-16/h6,8,14-15,17H,3-5,7,9-13H2,1-2H3,(H,21,24)
• InChIKey: JKHVKWKZPZXIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.5621395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.256109
• LogD (pH = 7.4): -1.0833722
• Log P: 0.89348495
• 摩尔折射率: 99.2182 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 65.01 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: 1.6
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6