N-cyclopentyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine

• ChemBase编号: 784503
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1nc(CC2Cc3c(OC2)cccc3)ccc1NC1CCCC1
• Canonical SMILES: C1CCC(C1)Nc1ccc(nn1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-4-8-18-15(5-1)11-14(13-23-18)12-17-9-10-19(22-21-17)20-16-6-2-3-7-16/h1,4-5,8-10,14,16H,2-3,6-7,11-13H2,(H,20,22)
• InChIKey: FPBRJFQQPBCPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine
• 别名: N-cyclopentyl-6-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.97339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3186145
• LogD (pH = 7.4): 3.3414888
• Log P: 3.3417883
• 摩尔折射率: 93.8025 cm^3
• 极化性: 34.917347 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.67
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4